REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h2q_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPXXXX XXXXXXXXRR VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDXXXXX XXXXXXXXNA GSRLACGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -1.570 113.012 114.554 0.047 0.000 2.975 2 T HA 0.396 4.745 4.350 -0.001 0.000 0.257 2 T C 0.394 175.155 174.700 0.101 0.000 1.003 2 T CA 0.484 62.626 62.100 0.070 0.000 0.932 2 T CB -0.135 68.773 68.868 0.067 0.000 1.087 2 T HN 0.619 nan 8.240 nan 0.000 0.512 3 K N 0.733 121.186 120.400 0.089 0.000 2.422 3 K HA 0.837 5.156 4.320 -0.001 0.000 0.251 3 K C -1.276 175.374 176.600 0.083 0.000 0.933 3 K CA -0.892 55.464 56.287 0.115 0.000 0.798 3 K CB 2.590 35.158 32.500 0.114 0.000 1.238 3 K HN 0.248 nan 8.250 nan 0.000 0.428 4 A N 1.201 124.092 122.820 0.119 0.000 2.569 4 A HA 0.852 5.171 4.320 -0.001 0.000 0.290 4 A C -1.682 176.006 177.584 0.172 0.000 1.136 4 A CA -0.758 51.335 52.037 0.092 0.000 0.710 4 A CB 2.038 21.019 19.000 -0.031 0.000 1.303 4 A HN 0.415 nan 8.150 nan 0.000 0.413 5 V N -0.847 119.144 119.914 0.129 0.000 3.087 5 V HA 0.703 4.822 4.120 -0.001 0.000 0.306 5 V C -1.501 174.662 176.094 0.114 0.000 1.187 5 V CA -0.259 62.099 62.300 0.098 0.000 0.999 5 V CB 1.857 33.679 31.823 -0.002 0.000 1.049 5 V HN 1.782 nan 8.190 nan 0.000 0.431 6 C N 5.186 124.549 119.300 0.105 0.000 2.551 6 C HA 0.762 5.222 4.460 -0.001 0.000 0.332 6 C C -0.906 174.103 174.990 0.031 0.000 1.139 6 C CA -0.340 58.733 59.018 0.090 0.000 1.328 6 C CB 0.756 28.613 27.740 0.195 0.000 1.903 6 C HN 0.820 nan 8.230 nan 0.000 0.459 7 V N 7.548 127.469 119.914 0.011 0.000 2.364 7 V HA 0.357 4.476 4.120 -0.001 0.000 0.272 7 V C 0.127 176.221 176.094 -0.001 0.000 1.036 7 V CA -0.171 62.127 62.300 -0.003 0.000 0.880 7 V CB 1.181 32.998 31.823 -0.010 0.000 0.991 7 V HN 0.748 nan 8.190 nan 0.000 0.460 8 L N 6.460 127.683 121.223 -0.000 0.000 2.290 8 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 8 L C 0.126 176.985 176.870 -0.019 0.000 1.078 8 L CA -0.061 54.778 54.840 -0.003 0.000 0.815 8 L CB 0.697 42.763 42.059 0.011 0.000 1.162 8 L HN 0.603 nan 8.230 nan 0.000 0.435 9 K N 1.858 122.243 120.400 -0.025 0.000 2.512 9 K HA 0.830 5.150 4.320 -0.001 0.000 0.263 9 K C -0.388 176.190 176.600 -0.037 0.000 0.966 9 K CA -0.808 55.461 56.287 -0.029 0.000 0.851 9 K CB 2.605 35.090 32.500 -0.024 0.000 1.395 9 K HN 0.664 nan 8.250 nan 0.000 0.440 10 G N -0.190 108.587 108.800 -0.037 0.000 2.782 10 G HA2 0.172 4.131 3.960 -0.001 0.000 0.304 10 G HA3 0.172 4.131 3.960 -0.001 0.000 0.304 10 G C -0.746 174.134 174.900 -0.034 0.000 1.315 10 G CA -0.500 44.575 45.100 -0.042 0.000 0.791 10 G HN 0.502 nan 8.290 nan 0.000 0.519 11 D N -0.273 120.107 120.400 -0.033 0.000 2.347 11 D HA 0.160 4.800 4.640 -0.001 0.000 0.215 11 D C 1.376 177.663 176.300 -0.021 0.000 0.976 11 D CA 1.095 55.080 54.000 -0.024 0.000 0.884 11 D CB 0.555 41.342 40.800 -0.022 0.000 0.915 11 D HN 0.458 nan 8.370 nan 0.000 0.526 12 G N 0.782 109.567 108.800 -0.025 0.000 3.122 12 G HA2 0.340 4.300 3.960 -0.001 0.000 0.180 12 G HA3 0.340 4.300 3.960 -0.001 0.000 0.180 12 G C -1.802 173.082 174.900 -0.026 0.000 1.279 12 G CA -0.577 44.509 45.100 -0.022 0.000 0.987 12 G HN -0.124 nan 8.290 nan 0.000 0.589 13 P HA 0.148 nan 4.420 nan 0.000 0.245 13 P C 0.221 177.498 177.300 -0.040 0.000 1.206 13 P CA 0.048 63.131 63.100 -0.029 0.000 0.781 13 P CB 0.345 32.030 31.700 -0.025 0.000 0.994 14 V N 3.092 122.976 119.914 -0.050 0.000 2.521 14 V HA 0.111 4.231 4.120 -0.001 0.000 0.286 14 V C 0.613 176.674 176.094 -0.055 0.000 1.034 14 V CA 0.381 62.640 62.300 -0.068 0.000 1.045 14 V CB 0.151 31.919 31.823 -0.092 0.000 0.974 14 V HN 0.316 nan 8.190 nan 0.000 0.480 15 Q N 3.882 123.649 119.800 -0.054 0.000 2.482 15 Q HA 0.845 5.184 4.340 -0.001 0.000 0.286 15 Q C -0.508 175.467 176.000 -0.042 0.000 1.007 15 Q CA -0.762 55.017 55.803 -0.041 0.000 0.801 15 Q CB 2.795 31.514 28.738 -0.033 0.000 1.455 15 Q HN 0.831 nan 8.270 nan 0.000 0.398 16 G N 0.396 109.177 108.800 -0.033 0.000 2.342 16 G HA2 0.520 4.480 3.960 -0.001 0.000 0.297 16 G HA3 0.520 4.480 3.960 -0.001 0.000 0.297 16 G C -1.869 173.011 174.900 -0.034 0.000 1.313 16 G CA -0.835 44.243 45.100 -0.037 0.000 0.830 16 G HN 0.560 nan 8.290 nan 0.000 0.506 17 I N 0.690 121.229 120.570 -0.052 0.000 2.534 17 I HA 0.456 4.625 4.170 -0.001 0.000 0.288 17 I C -0.954 175.086 176.117 -0.129 0.000 1.077 17 I CA -0.786 60.470 61.300 -0.072 0.000 1.051 17 I CB 2.090 40.045 38.000 -0.074 0.000 1.234 17 I HN 0.188 nan 8.210 nan 0.000 0.425 18 I N 5.473 125.951 120.570 -0.153 0.000 2.498 18 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 18 I C -0.542 175.270 176.117 -0.508 0.000 1.032 18 I CA -0.613 60.502 61.300 -0.309 0.000 1.073 18 I CB 1.868 39.761 38.000 -0.178 0.000 1.251 18 I HN 0.552 nan 8.210 nan 0.000 0.426 19 N N 5.538 123.696 118.700 -0.903 0.000 2.430 19 N HA 0.636 5.375 4.740 -0.001 0.000 0.298 19 N C -1.293 173.531 175.510 -1.143 0.000 1.130 19 N CA -0.301 52.128 53.050 -1.035 0.000 0.894 19 N CB 2.445 39.900 38.487 -1.721 0.000 1.209 19 N HN 0.253 nan 8.380 nan 0.000 0.503 20 F N 0.042 119.756 119.950 -0.394 0.000 2.565 20 F HA 0.396 4.922 4.527 -0.001 0.000 0.313 20 F C 0.303 176.156 175.800 0.087 0.000 1.091 20 F CA -0.740 57.213 58.000 -0.079 0.000 0.915 20 F CB 2.339 41.321 39.000 -0.030 0.000 1.208 20 F HN 0.310 nan 8.300 nan 0.000 0.453 21 E N 1.961 122.429 120.200 0.447 0.000 2.321 21 E HA 0.300 4.650 4.350 -0.001 0.000 0.278 21 E C -1.819 174.937 176.600 0.259 0.000 0.902 21 E CA -0.714 55.903 56.400 0.361 0.000 0.758 21 E CB 2.155 32.125 29.700 0.451 0.000 1.213 21 E HN 0.703 nan 8.360 nan 0.000 0.426 22 Q N 4.215 124.123 119.800 0.180 0.000 2.337 22 Q HA 0.229 4.569 4.340 -0.001 0.000 0.260 22 Q C -0.094 175.963 176.000 0.096 0.000 0.982 22 Q CA -0.701 55.181 55.803 0.132 0.000 0.734 22 Q CB 0.926 29.732 28.738 0.114 0.000 1.272 22 Q HN 0.377 nan 8.270 nan 0.000 0.461 23 K N 1.645 122.093 120.400 0.081 0.000 2.097 23 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 23 K C -0.300 176.328 176.600 0.047 0.000 1.050 23 K CA 1.282 57.604 56.287 0.059 0.000 0.938 23 K CB 0.221 32.749 32.500 0.045 0.000 0.718 23 K HN 0.600 nan 8.250 nan 0.000 0.442 24 E N -1.032 119.196 120.200 0.046 0.000 2.317 24 E HA 0.164 4.513 4.350 -0.001 0.000 0.270 24 E C 0.405 177.027 176.600 0.037 0.000 0.885 24 E CA -0.201 56.221 56.400 0.036 0.000 0.760 24 E CB 1.836 31.553 29.700 0.029 0.000 1.227 24 E HN -0.049 nan 8.360 nan 0.000 0.434 25 S N 1.785 117.502 115.700 0.028 0.000 2.440 25 S HA -0.205 4.265 4.470 -0.001 0.000 0.238 25 S C 1.100 175.713 174.600 0.022 0.000 1.010 25 S CA 1.478 59.692 58.200 0.024 0.000 0.972 25 S CB -0.328 62.880 63.200 0.014 0.000 0.774 25 S HN 0.662 nan 8.310 nan 0.000 0.501 26 N N 1.289 120.001 118.700 0.021 0.000 2.204 26 N HA 0.258 4.997 4.740 -0.001 0.000 0.219 26 N C 0.396 175.924 175.510 0.029 0.000 1.151 26 N CA 0.192 53.253 53.050 0.017 0.000 0.867 26 N CB -0.067 38.425 38.487 0.007 0.000 1.043 26 N HN 0.408 nan 8.380 nan 0.000 0.516 27 G N 0.700 109.524 108.800 0.039 0.000 2.511 27 G HA2 0.573 4.533 3.960 -0.001 0.000 0.316 27 G HA3 0.573 4.533 3.960 -0.001 0.000 0.316 27 G C -2.845 172.094 174.900 0.065 0.000 1.210 27 G CA -1.370 43.759 45.100 0.047 0.000 0.969 27 G HN 0.035 nan 8.290 nan 0.000 0.492 28 P HA 0.268 nan 4.420 nan 0.000 0.272 28 P C -0.510 176.859 177.300 0.115 0.000 1.230 28 P CA -0.403 62.751 63.100 0.089 0.000 0.788 28 P CB 1.024 32.772 31.700 0.079 0.000 0.949 29 V N 2.754 122.756 119.914 0.148 0.000 2.398 29 V HA 0.233 4.353 4.120 -0.001 0.000 0.286 29 V C 0.478 176.708 176.094 0.227 0.000 1.026 29 V CA -0.487 61.934 62.300 0.202 0.000 0.868 29 V CB 0.927 32.894 31.823 0.239 0.000 0.982 29 V HN 0.413 nan 8.190 nan 0.000 0.443 30 K N 3.382 123.937 120.400 0.258 0.000 2.234 30 K HA 0.620 4.939 4.320 -0.001 0.000 0.282 30 K C -1.015 175.815 176.600 0.384 0.000 1.039 30 K CA -0.371 56.086 56.287 0.284 0.000 0.928 30 K CB 1.672 34.310 32.500 0.230 0.000 1.039 30 K HN 0.472 nan 8.250 nan 0.000 0.470 31 V N 4.189 124.279 119.914 0.293 0.000 2.483 31 V HA 0.494 4.613 4.120 -0.001 0.000 0.297 31 V C -1.079 175.133 176.094 0.197 0.000 1.027 31 V CA -0.845 61.488 62.300 0.055 0.000 0.855 31 V CB 0.476 32.308 31.823 0.015 0.000 0.995 31 V HN 0.914 nan 8.190 nan 0.000 0.424 32 W N 3.603 124.791 121.300 -0.186 0.000 3.167 32 W HA 0.950 5.609 4.660 -0.001 0.000 0.324 32 W C -0.107 176.340 176.519 -0.120 0.000 1.230 32 W CA -0.087 57.190 57.345 -0.113 0.000 1.184 32 W CB 1.460 30.879 29.460 -0.068 0.000 1.414 32 W HN 0.972 nan 8.180 nan 0.000 0.551 33 G N 0.505 109.297 108.800 -0.013 0.000 2.404 33 G HA2 0.440 4.399 3.960 -0.001 0.000 0.253 33 G HA3 0.440 4.399 3.960 -0.001 0.000 0.253 33 G C -1.583 173.292 174.900 -0.042 0.000 1.253 33 G CA -0.203 44.841 45.100 -0.094 0.000 0.917 33 G HN 1.125 nan 8.290 nan 0.000 0.480 34 S N -1.033 114.627 115.700 -0.066 0.000 2.546 34 S HA 0.784 5.253 4.470 -0.001 0.000 0.274 34 S C -1.299 173.256 174.600 -0.075 0.000 1.121 34 S CA -0.661 57.502 58.200 -0.062 0.000 0.887 34 S CB 1.175 64.355 63.200 -0.033 0.000 1.094 34 S HN 0.761 nan 8.310 nan 0.000 0.474 35 I N 4.001 124.516 120.570 -0.091 0.000 2.498 35 I HA 0.489 4.659 4.170 -0.001 0.000 0.290 35 I C -0.359 175.705 176.117 -0.088 0.000 1.032 35 I CA -0.785 60.459 61.300 -0.093 0.000 1.073 35 I CB 2.199 40.123 38.000 -0.127 0.000 1.251 35 I HN 0.666 nan 8.210 nan 0.000 0.426 36 K N 2.968 123.324 120.400 -0.074 0.000 2.352 36 K HA 0.844 5.163 4.320 -0.001 0.000 0.240 36 K C 0.551 177.108 176.600 -0.072 0.000 1.017 36 K CA -0.460 55.788 56.287 -0.064 0.000 0.851 36 K CB 1.919 34.392 32.500 -0.044 0.000 1.261 36 K HN 0.730 nan 8.250 nan 0.000 0.451 37 G N 0.159 108.923 108.800 -0.059 0.000 2.143 37 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.249 37 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.249 37 G C -0.274 174.581 174.900 -0.075 0.000 0.981 37 G CA 0.235 45.301 45.100 -0.056 0.000 0.665 37 G HN 0.356 nan 8.290 nan 0.000 0.528 38 L N 1.223 122.384 121.223 -0.104 0.000 2.399 38 L HA 0.605 4.945 4.340 -0.001 0.000 0.265 38 L C 1.514 178.377 176.870 -0.012 0.000 1.089 38 L CA -0.324 54.420 54.840 -0.160 0.000 0.802 38 L CB 1.177 43.037 42.059 -0.332 0.000 1.180 38 L HN 0.345 nan 8.230 nan 0.000 0.454 39 T N -1.799 112.815 114.554 0.101 0.000 2.918 39 T HA 0.106 4.455 4.350 -0.001 0.000 0.302 39 T C -0.006 174.824 174.700 0.217 0.000 1.045 39 T CA -0.757 61.436 62.100 0.155 0.000 1.114 39 T CB 0.991 69.954 68.868 0.159 0.000 0.965 39 T HN 0.625 nan 8.240 nan 0.000 0.540 40 E N 1.141 121.403 120.200 0.103 0.000 2.415 40 E HA 0.410 4.760 4.350 -0.001 0.000 0.263 40 E C 0.768 177.398 176.600 0.051 0.000 0.995 40 E CA 0.713 57.157 56.400 0.073 0.000 0.915 40 E CB -0.450 29.271 29.700 0.034 0.000 0.951 40 E HN 1.129 nan 8.360 nan 0.000 0.449 41 G N 2.636 111.459 108.800 0.039 0.000 2.352 41 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.324 41 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.324 41 G C -0.986 173.871 174.900 -0.071 0.000 1.249 41 G CA -0.566 44.514 45.100 -0.032 0.000 1.053 41 G HN 0.550 nan 8.290 nan 0.000 0.492 42 L N 1.320 122.443 121.223 -0.166 0.000 2.350 42 L HA 0.578 4.917 4.340 -0.001 0.000 0.275 42 L C 0.079 176.722 176.870 -0.379 0.000 1.099 42 L CA -0.656 54.093 54.840 -0.151 0.000 0.808 42 L CB 1.088 43.096 42.059 -0.085 0.000 1.149 42 L HN 0.550 nan 8.230 nan 0.000 0.442 43 H N 1.640 120.712 119.070 0.004 0.000 2.782 43 H HA 0.213 4.769 4.556 -0.001 0.000 0.347 43 H C -0.023 175.331 175.328 0.043 0.000 1.038 43 H CA -0.662 55.401 56.048 0.026 0.000 1.255 43 H CB 1.990 31.759 29.762 0.012 0.000 1.623 43 H HN 0.770 nan 8.280 nan 0.000 0.525 44 G N 1.708 110.584 108.800 0.126 0.000 2.414 44 G HA2 0.154 4.114 3.960 -0.001 0.000 0.236 44 G HA3 0.154 4.114 3.960 -0.001 0.000 0.236 44 G C -0.914 174.013 174.900 0.046 0.000 1.293 44 G CA 0.127 45.216 45.100 -0.018 0.000 0.869 44 G HN 0.379 nan 8.290 nan 0.000 0.556 45 F N 2.526 122.349 119.950 -0.212 0.000 2.716 45 F HA 0.451 4.978 4.527 -0.001 0.000 0.354 45 F C -0.237 175.624 175.800 0.102 0.000 1.168 45 F CA -1.073 56.910 58.000 -0.028 0.000 1.045 45 F CB 0.907 39.941 39.000 0.056 0.000 1.311 45 F HN 0.601 nan 8.300 nan 0.000 0.477 46 H N 3.099 122.157 119.070 -0.020 0.000 2.768 46 H HA 0.642 5.198 4.556 -0.001 0.000 0.371 46 H C -1.126 174.099 175.328 -0.172 0.000 1.151 46 H CA -1.531 54.426 56.048 -0.151 0.000 1.165 46 H CB 2.507 32.131 29.762 -0.229 0.000 1.722 46 H HN 0.188 nan 8.280 nan 0.000 0.543 47 V N 3.285 123.149 119.914 -0.084 0.000 2.432 47 V HA 0.089 4.209 4.120 -0.001 0.000 0.275 47 V C 0.196 176.227 176.094 -0.104 0.000 1.043 47 V CA -0.329 61.936 62.300 -0.059 0.000 0.925 47 V CB 0.462 32.263 31.823 -0.038 0.000 0.985 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.622 121.620 119.070 -0.119 0.000 2.525 48 H HA 0.252 4.807 4.556 -0.001 0.000 0.340 48 H C 0.790 176.007 175.328 -0.186 0.000 1.168 48 H CA -0.460 55.532 56.048 -0.093 0.000 1.247 48 H CB 2.348 32.087 29.762 -0.038 0.000 1.568 48 H HN 0.754 nan 8.280 nan 0.000 0.536 49 E N 1.778 121.875 120.200 -0.171 0.000 2.077 49 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 49 E C -0.471 175.736 176.600 -0.656 0.000 0.989 49 E CA 1.113 57.188 56.400 -0.542 0.000 0.800 49 E CB 0.269 29.436 29.700 -0.887 0.000 0.746 49 E HN 0.243 nan 8.360 nan 0.000 0.452 50 F N -0.739 119.198 119.950 -0.022 0.000 2.443 50 F HA 0.418 4.944 4.527 -0.001 0.000 0.335 50 F C 0.939 176.706 175.800 -0.057 0.000 1.104 50 F CA -0.787 57.187 58.000 -0.044 0.000 1.013 50 F CB 1.816 40.809 39.000 -0.011 0.000 1.136 50 F HN -0.135 nan 8.300 nan 0.000 0.470 51 G N 1.263 110.130 108.800 0.112 0.000 3.581 51 G HA2 0.088 4.048 3.960 -0.001 0.000 0.255 51 G HA3 0.088 4.048 3.960 -0.001 0.000 0.255 51 G C -0.750 174.176 174.900 0.044 0.000 1.121 51 G CA -0.093 45.025 45.100 0.031 0.000 1.739 51 G HN 0.502 nan 8.290 nan 0.000 0.646 52 D N 0.153 120.597 120.400 0.073 0.000 2.453 52 D HA 0.093 4.732 4.640 -0.001 0.000 0.238 52 D C 0.131 176.441 176.300 0.017 0.000 1.088 52 D CA -0.612 53.410 54.000 0.036 0.000 0.854 52 D CB 0.546 41.361 40.800 0.026 0.000 1.076 52 D HN 0.226 nan 8.370 nan 0.000 0.533 53 N N 2.610 121.309 118.700 -0.002 0.000 2.273 53 N HA -0.050 4.689 4.740 -0.001 0.000 0.231 53 N C 0.981 176.483 175.510 -0.014 0.000 1.134 53 N CA 0.066 53.110 53.050 -0.010 0.000 0.856 53 N CB 0.499 38.977 38.487 -0.015 0.000 1.068 53 N HN 0.403 nan 8.380 nan 0.000 0.510 54 T N -2.683 111.862 114.554 -0.015 0.000 2.915 54 T HA 0.060 4.409 4.350 -0.001 0.000 0.269 54 T C 0.964 175.654 174.700 -0.016 0.000 1.071 54 T CA 0.579 62.668 62.100 -0.018 0.000 1.132 54 T CB 0.044 68.898 68.868 -0.024 0.000 0.878 54 T HN 0.167 nan 8.240 nan 0.000 0.479 55 A N 0.719 123.530 122.820 -0.014 0.000 3.204 55 A HA 0.749 5.068 4.320 -0.001 0.000 0.327 55 A C 1.177 178.751 177.584 -0.016 0.000 0.998 55 A CA -0.197 51.832 52.037 -0.013 0.000 0.891 55 A CB -0.574 18.421 19.000 -0.009 0.000 1.061 55 A HN 0.943 nan 8.150 nan 0.000 0.478 56 G N 0.163 108.951 108.800 -0.021 0.000 2.627 56 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.312 56 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.312 56 G C 1.176 176.053 174.900 -0.038 0.000 1.299 56 G CA 0.681 45.764 45.100 -0.029 0.000 0.989 56 G HN 1.072 nan 8.290 nan 0.000 0.547 57 C N 0.338 119.603 119.300 -0.058 0.000 2.562 57 C HA 0.290 4.749 4.460 -0.001 0.000 0.266 57 C C 2.986 177.926 174.990 -0.084 0.000 1.382 57 C CA 1.326 60.289 59.018 -0.091 0.000 1.742 57 C CB -1.304 26.352 27.740 -0.140 0.000 1.812 57 C HN 0.772 nan 8.230 nan 0.000 0.559 58 T N 1.465 115.993 114.554 -0.043 0.000 2.857 58 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 58 T C 1.940 176.654 174.700 0.023 0.000 1.048 58 T CA 1.874 63.967 62.100 -0.012 0.000 1.139 58 T CB -0.221 68.647 68.868 -0.001 0.000 0.874 58 T HN 0.731 nan 8.240 nan 0.000 0.455 59 S N 1.500 117.212 115.700 0.020 0.000 2.603 59 S HA 0.236 4.706 4.470 -0.001 0.000 0.229 59 S C 2.162 176.828 174.600 0.111 0.000 0.972 59 S CA 0.457 58.683 58.200 0.043 0.000 0.935 59 S CB -0.346 62.859 63.200 0.008 0.000 0.769 59 S HN 0.458 nan 8.310 nan 0.000 0.536 60 A N 1.643 124.519 122.820 0.093 0.000 2.125 60 A HA 0.437 4.756 4.320 -0.001 0.000 0.219 60 A C 1.692 179.449 177.584 0.288 0.000 1.156 60 A CA 0.882 53.006 52.037 0.146 0.000 0.671 60 A CB -1.367 17.641 19.000 0.014 0.000 0.794 60 A HN 1.400 nan 8.150 nan 0.000 0.459 61 G N -0.957 108.018 108.800 0.291 0.000 2.598 61 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.244 61 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.244 61 G C -2.510 172.607 174.900 0.361 0.000 1.302 61 G CA -0.147 45.175 45.100 0.369 0.000 0.903 61 G HN 0.543 nan 8.290 nan 0.000 0.575 62 P HA 0.270 nan 4.420 nan 0.000 0.276 62 P C -0.098 177.200 177.300 -0.003 0.000 1.261 62 P CA -0.277 62.941 63.100 0.196 0.000 0.800 62 P CB 0.355 32.118 31.700 0.106 0.000 1.066 63 H N -0.158 118.701 119.070 -0.351 0.000 3.094 63 H HA -0.035 4.520 4.556 -0.001 0.000 0.320 63 H C -0.248 174.921 175.328 -0.265 0.000 1.000 63 H CA -0.052 55.641 56.048 -0.590 0.000 1.413 63 H CB -0.236 29.258 29.762 -0.446 0.000 1.405 63 H HN 0.170 nan 8.280 nan 0.000 0.586 64 F N 4.940 124.748 119.950 -0.238 0.000 2.506 64 F HA 0.148 4.674 4.527 -0.001 0.000 0.371 64 F C -0.476 175.265 175.800 -0.100 0.000 1.078 64 F CA -0.402 57.492 58.000 -0.177 0.000 1.195 64 F CB -0.058 38.821 39.000 -0.202 0.000 1.099 64 F HN 0.645 nan 8.300 nan 0.000 0.548 65 N N 6.372 124.763 118.700 -0.515 0.000 2.969 65 N HA 0.333 5.072 4.740 -0.001 0.000 0.230 65 N C -2.679 172.550 175.510 -0.469 0.000 1.397 65 N CA -1.016 51.681 53.050 -0.589 0.000 0.762 65 N CB 0.545 38.826 38.487 -0.344 0.000 1.495 65 N HN 0.262 nan 8.380 nan 0.000 0.583 80 R N 0.831 121.192 120.500 -0.230 0.000 2.543 80 R HA 0.153 4.493 4.340 -0.001 0.000 0.277 80 R C 0.973 177.149 176.300 -0.207 0.000 1.074 80 R CA -0.253 55.668 56.100 -0.297 0.000 1.076 80 R CB 1.014 30.971 30.300 -0.573 0.000 0.993 80 R HN 0.442 nan 8.270 nan 0.000 0.459 81 V N 2.486 122.214 119.914 -0.310 0.000 2.324 81 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 81 V C 2.081 178.107 176.094 -0.114 0.000 1.060 81 V CA 2.452 64.542 62.300 -0.349 0.000 1.042 81 V CB -0.600 30.756 31.823 -0.778 0.000 0.650 81 V HN 1.111 nan 8.190 nan 0.000 0.450 82 G N -0.814 107.983 108.800 -0.005 0.000 2.848 82 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.208 82 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.208 82 G C 0.466 175.448 174.900 0.138 0.000 1.152 82 G CA 0.189 45.353 45.100 0.107 0.000 0.789 82 G HN 0.493 nan 8.290 nan 0.000 0.531 83 D N 0.741 121.299 120.400 0.264 0.000 2.374 83 D HA 0.164 4.804 4.640 -0.001 0.000 0.240 83 D C 1.000 177.430 176.300 0.217 0.000 1.229 83 D CA -0.265 53.908 54.000 0.288 0.000 0.895 83 D CB 0.387 41.260 40.800 0.121 0.000 1.046 83 D HN 0.072 nan 8.370 nan 0.000 0.498 84 L N 3.385 124.765 121.223 0.261 0.000 2.791 84 L HA 0.330 4.669 4.340 -0.001 0.000 0.239 84 L C 1.521 178.587 176.870 0.328 0.000 1.203 84 L CA -0.184 54.808 54.840 0.253 0.000 1.002 84 L CB -0.506 41.669 42.059 0.194 0.000 1.295 84 L HN 0.636 nan 8.230 nan 0.000 0.504 85 G N 0.802 109.782 108.800 0.300 0.000 2.512 85 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 85 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 85 G C -0.382 174.670 174.900 0.253 0.000 1.199 85 G CA -0.551 44.694 45.100 0.242 0.000 0.941 85 G HN 0.308 nan 8.290 nan 0.000 0.569 86 N N 0.085 118.887 118.700 0.170 0.000 2.269 86 N HA 0.598 5.337 4.740 -0.001 0.000 0.304 86 N C 0.195 175.736 175.510 0.053 0.000 1.072 86 N CA 0.210 53.334 53.050 0.122 0.000 0.802 86 N CB 2.208 40.738 38.487 0.071 0.000 1.348 86 N HN 1.244 nan 8.380 nan 0.000 0.484 87 V N -0.989 118.911 119.914 -0.024 0.000 2.837 87 V HA 0.690 4.810 4.120 -0.001 0.000 0.310 87 V C 0.187 176.269 176.094 -0.020 0.000 1.059 87 V CA -0.285 61.936 62.300 -0.131 0.000 1.004 87 V CB 1.479 33.069 31.823 -0.389 0.000 1.045 87 V HN 0.552 nan 8.190 nan 0.000 0.465 88 T N 3.054 117.591 114.554 -0.029 0.000 2.786 88 T HA 0.745 5.094 4.350 -0.001 0.000 0.283 88 T C -0.027 174.683 174.700 0.017 0.000 0.992 88 T CA 0.112 62.220 62.100 0.013 0.000 0.954 88 T CB 1.160 70.027 68.868 -0.001 0.000 0.934 88 T HN 1.306 nan 8.240 nan 0.000 0.440 89 A N 3.515 126.378 122.820 0.073 0.000 2.301 89 A HA 0.642 4.961 4.320 -0.001 0.000 0.312 89 A C 0.346 177.949 177.584 0.032 0.000 1.182 89 A CA -0.873 51.191 52.037 0.045 0.000 0.826 89 A CB 0.295 19.341 19.000 0.077 0.000 1.134 89 A HN 0.862 nan 8.150 nan 0.000 0.501 90 D N 1.593 121.999 120.400 0.010 0.000 2.440 90 D HA 0.124 4.763 4.640 -0.001 0.000 0.269 90 D C 0.766 177.072 176.300 0.011 0.000 1.249 90 D CA -0.310 53.695 54.000 0.007 0.000 1.055 90 D CB 0.371 41.170 40.800 -0.001 0.000 1.104 90 D HN 0.401 nan 8.370 nan 0.000 0.561 91 K N -1.027 119.377 120.400 0.007 0.000 2.211 91 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 91 K C 0.546 177.150 176.600 0.005 0.000 1.047 91 K CA 1.166 57.458 56.287 0.007 0.000 0.935 91 K CB -0.109 32.394 32.500 0.004 0.000 0.728 91 K HN 0.405 nan 8.250 nan 0.000 0.452 92 D N -0.541 119.860 120.400 0.001 0.000 2.340 92 D HA 0.030 4.669 4.640 -0.001 0.000 0.220 92 D C 0.944 177.240 176.300 -0.006 0.000 1.039 92 D CA 0.580 54.579 54.000 -0.003 0.000 0.866 92 D CB 0.598 41.395 40.800 -0.006 0.000 0.913 92 D HN 0.368 nan 8.370 nan 0.000 0.523 93 G N 0.375 109.174 108.800 -0.002 0.000 2.136 93 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 93 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 93 G C 0.192 175.074 174.900 -0.031 0.000 0.989 93 G CA 0.157 45.251 45.100 -0.009 0.000 0.682 93 G HN 0.274 nan 8.290 nan 0.000 0.522 94 V N 0.497 120.395 119.914 -0.025 0.000 2.398 94 V HA 0.801 4.921 4.120 -0.001 0.000 0.286 94 V C 0.523 176.592 176.094 -0.041 0.000 1.026 94 V CA -0.193 62.084 62.300 -0.038 0.000 0.868 94 V CB 1.687 33.493 31.823 -0.027 0.000 0.982 94 V HN 1.168 nan 8.190 nan 0.000 0.443 95 A N 3.596 126.376 122.820 -0.067 0.000 2.273 95 A HA 0.654 4.973 4.320 -0.001 0.000 0.315 95 A C -0.594 176.937 177.584 -0.088 0.000 1.256 95 A CA -0.629 51.360 52.037 -0.080 0.000 0.851 95 A CB 0.406 19.334 19.000 -0.120 0.000 1.172 95 A HN 0.743 nan 8.150 nan 0.000 0.508 96 D N 2.011 122.374 120.400 -0.061 0.000 2.249 96 D HA 0.402 5.042 4.640 -0.001 0.000 0.246 96 D C -0.468 175.797 176.300 -0.057 0.000 1.114 96 D CA 0.220 54.194 54.000 -0.044 0.000 0.854 96 D CB 1.830 42.621 40.800 -0.015 0.000 1.132 96 D HN 0.178 nan 8.370 nan 0.000 0.461 97 V N 1.826 121.706 119.914 -0.057 0.000 2.398 97 V HA 0.440 4.559 4.120 -0.001 0.000 0.286 97 V C 0.201 176.325 176.094 0.049 0.000 1.026 97 V CA -0.412 61.848 62.300 -0.066 0.000 0.868 97 V CB 1.694 33.418 31.823 -0.165 0.000 0.982 97 V HN 0.487 nan 8.190 nan 0.000 0.443 98 S N 5.880 121.615 115.700 0.057 0.000 2.571 98 S HA 0.688 5.157 4.470 -0.001 0.000 0.238 98 S C -0.995 173.660 174.600 0.091 0.000 1.153 98 S CA -0.340 57.921 58.200 0.102 0.000 1.141 98 S CB 0.167 63.403 63.200 0.059 0.000 1.133 98 S HN 0.564 nan 8.310 nan 0.000 0.464 99 I N 2.646 123.295 120.570 0.132 0.000 2.828 99 I HA 0.544 4.713 4.170 -0.001 0.000 0.302 99 I C -0.379 175.823 176.117 0.141 0.000 1.101 99 I CA -0.727 60.653 61.300 0.133 0.000 1.031 99 I CB 2.406 40.513 38.000 0.178 0.000 1.231 99 I HN 0.483 nan 8.210 nan 0.000 0.427 100 E N 3.933 124.205 120.200 0.120 0.000 2.224 100 E HA 0.289 4.638 4.350 -0.001 0.000 0.265 100 E C -1.848 174.824 176.600 0.121 0.000 0.878 100 E CA -0.544 55.928 56.400 0.120 0.000 0.759 100 E CB 1.898 31.649 29.700 0.085 0.000 1.164 100 E HN 0.519 nan 8.360 nan 0.000 0.414 101 D N 2.452 122.935 120.400 0.138 0.000 2.757 101 D HA 0.124 4.763 4.640 -0.001 0.000 0.249 101 D C -0.346 176.025 176.300 0.118 0.000 1.168 101 D CA -0.351 53.726 54.000 0.128 0.000 0.870 101 D CB 1.723 42.613 40.800 0.151 0.000 1.411 101 D HN 0.444 nan 8.370 nan 0.000 0.525 102 S N 1.566 117.324 115.700 0.097 0.000 2.582 102 S HA 0.162 4.632 4.470 -0.001 0.000 0.234 102 S C 1.021 175.682 174.600 0.102 0.000 0.961 102 S CA -0.289 57.965 58.200 0.090 0.000 0.953 102 S CB 0.545 63.787 63.200 0.069 0.000 0.800 102 S HN 0.282 nan 8.310 nan 0.000 0.471 103 V N 1.438 121.420 119.914 0.113 0.000 3.013 103 V HA 0.326 4.445 4.120 -0.001 0.000 0.238 103 V C 1.106 177.310 176.094 0.183 0.000 1.161 103 V CA 0.079 62.461 62.300 0.137 0.000 1.170 103 V CB -0.186 31.669 31.823 0.054 0.000 0.917 103 V HN 0.703 nan 8.190 nan 0.000 0.478 104 I N -0.680 119.969 120.570 0.131 0.000 2.938 104 I HA 0.499 4.669 4.170 -0.001 0.000 0.285 104 I C 0.132 176.350 176.117 0.167 0.000 1.182 104 I CA 0.594 61.987 61.300 0.154 0.000 1.388 104 I CB 0.842 38.920 38.000 0.130 0.000 1.390 104 I HN 0.149 nan 8.210 nan 0.000 0.600 105 S N 3.106 118.902 115.700 0.159 0.000 2.651 105 S HA 0.589 5.059 4.470 -0.001 0.000 0.279 105 S C -0.072 174.556 174.600 0.046 0.000 1.148 105 S CA -0.925 57.340 58.200 0.108 0.000 0.837 105 S CB 1.679 64.943 63.200 0.107 0.000 1.138 105 S HN 0.702 nan 8.310 nan 0.000 0.478 106 L N 2.337 123.577 121.223 0.028 0.000 2.818 106 L HA 0.383 4.723 4.340 -0.001 0.000 0.243 106 L C 0.182 177.048 176.870 -0.007 0.000 1.185 106 L CA -0.130 54.700 54.840 -0.017 0.000 0.988 106 L CB -0.059 41.997 42.059 -0.005 0.000 1.292 106 L HN 0.671 nan 8.230 nan 0.000 0.519 107 S N -2.086 113.622 115.700 0.013 0.000 2.615 107 S HA 0.811 5.280 4.470 -0.001 0.000 0.269 107 S C -0.017 174.596 174.600 0.021 0.000 1.161 107 S CA -0.211 57.995 58.200 0.010 0.000 0.817 107 S CB 1.892 65.097 63.200 0.009 0.000 1.131 107 S HN 0.321 nan 8.310 nan 0.000 0.467 108 G N 1.307 110.116 108.800 0.015 0.000 2.598 108 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 108 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 108 G C 0.053 174.976 174.900 0.039 0.000 1.302 108 G CA 0.590 45.696 45.100 0.010 0.000 0.903 108 G HN 0.812 nan 8.290 nan 0.000 0.575 109 D N -0.227 120.178 120.400 0.008 0.000 2.182 109 D HA -0.053 4.586 4.640 -0.001 0.000 0.201 109 D C 1.719 178.182 176.300 0.272 0.000 0.986 109 D CA 1.679 55.719 54.000 0.068 0.000 0.847 109 D CB -0.191 40.586 40.800 -0.039 0.000 0.942 109 D HN 0.651 nan 8.370 nan 0.000 0.467 110 H N -1.004 118.129 119.070 0.105 0.000 2.505 110 H HA 0.197 4.752 4.556 -0.001 0.000 0.289 110 H C 0.364 175.821 175.328 0.214 0.000 1.052 110 H CA -0.903 55.256 56.048 0.185 0.000 1.156 110 H CB 0.334 30.145 29.762 0.081 0.000 1.507 110 H HN 0.010 nan 8.280 nan 0.000 0.548 111 C N 2.329 121.760 119.300 0.219 0.000 2.633 111 C HA 0.019 4.479 4.460 -0.001 0.000 0.415 111 C C 1.995 176.942 174.990 -0.071 0.000 1.393 111 C CA -0.131 58.921 59.018 0.056 0.000 1.700 111 C CB -1.354 26.390 27.740 0.006 0.000 2.541 111 C HN 0.719 nan 8.230 nan 0.000 0.603 112 I N 4.337 124.814 120.570 -0.155 0.000 4.018 112 I HA 0.363 4.533 4.170 -0.001 0.000 0.337 112 I C 0.531 176.449 176.117 -0.332 0.000 1.327 112 I CA -0.181 60.926 61.300 -0.322 0.000 1.100 112 I CB -0.321 37.500 38.000 -0.298 0.000 1.025 112 I HN 0.477 nan 8.210 nan 0.000 0.396 113 I N 3.726 124.145 120.570 -0.253 0.000 2.683 113 I HA 0.109 4.278 4.170 -0.001 0.000 0.286 113 I C 1.511 177.521 176.117 -0.179 0.000 1.175 113 I CA 1.508 62.683 61.300 -0.209 0.000 1.429 113 I CB 0.389 38.305 38.000 -0.140 0.000 1.371 113 I HN 0.582 nan 8.210 nan 0.000 0.569 114 G N 5.080 113.787 108.800 -0.155 0.000 2.176 114 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.253 114 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.253 114 G C 0.468 175.286 174.900 -0.136 0.000 0.979 114 G CA -0.234 44.797 45.100 -0.116 0.000 0.641 114 G HN 0.601 nan 8.290 nan 0.000 0.530 115 R N -0.478 119.894 120.500 -0.214 0.000 2.730 115 R HA 0.705 5.044 4.340 -0.001 0.000 0.228 115 R C -0.535 175.667 176.300 -0.164 0.000 1.312 115 R CA -0.237 55.719 56.100 -0.239 0.000 1.093 115 R CB 0.520 30.550 30.300 -0.450 0.000 1.583 115 R HN 0.115 nan 8.270 nan 0.000 0.535 116 T N 1.600 116.078 114.554 -0.127 0.000 2.792 116 T HA 0.283 4.633 4.350 -0.001 0.000 0.280 116 T C -0.930 173.739 174.700 -0.052 0.000 0.990 116 T CA -0.611 61.449 62.100 -0.066 0.000 0.960 116 T CB 1.158 70.011 68.868 -0.025 0.000 0.939 116 T HN 0.151 nan 8.240 nan 0.000 0.439 117 L N 5.305 126.499 121.223 -0.048 0.000 2.305 117 L HA 0.644 4.983 4.340 -0.001 0.000 0.281 117 L C -0.871 175.973 176.870 -0.044 0.000 1.085 117 L CA -0.010 54.799 54.840 -0.051 0.000 0.813 117 L CB 0.671 42.734 42.059 0.006 0.000 1.157 117 L HN 0.424 nan 8.230 nan 0.000 0.436 118 V N 5.715 125.600 119.914 -0.048 0.000 2.588 118 V HA 0.480 4.599 4.120 -0.001 0.000 0.304 118 V C -0.646 175.448 176.094 0.000 0.000 1.042 118 V CA -0.789 61.457 62.300 -0.091 0.000 0.877 118 V CB 1.986 33.659 31.823 -0.250 0.000 0.996 118 V HN 0.546 nan 8.190 nan 0.000 0.425 119 V N 4.933 124.850 119.914 0.005 0.000 2.398 119 V HA 0.566 4.686 4.120 -0.001 0.000 0.286 119 V C -0.318 175.753 176.094 -0.038 0.000 1.026 119 V CA -0.180 62.186 62.300 0.111 0.000 0.868 119 V CB 1.274 33.169 31.823 0.119 0.000 0.982 119 V HN 0.905 nan 8.190 nan 0.000 0.443 120 H N 3.532 122.635 119.070 0.056 0.000 2.517 120 H HA 0.304 4.860 4.556 -0.001 0.000 0.346 120 H C 0.622 176.059 175.328 0.181 0.000 1.222 120 H CA 0.020 56.107 56.048 0.066 0.000 1.314 120 H CB 2.049 31.826 29.762 0.024 0.000 1.609 120 H HN 0.832 nan 8.280 nan 0.000 0.571 121 E N 0.932 121.302 120.200 0.284 0.000 2.106 121 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 121 E C -0.385 176.332 176.600 0.196 0.000 0.984 121 E CA 1.115 57.665 56.400 0.251 0.000 0.806 121 E CB 0.399 30.188 29.700 0.149 0.000 0.750 121 E HN 0.435 nan 8.360 nan 0.000 0.458 122 K N -0.819 119.649 120.400 0.113 0.000 2.378 122 K HA 0.588 4.907 4.320 -0.001 0.000 0.244 122 K C -0.889 175.689 176.600 -0.036 0.000 1.039 122 K CA -0.680 55.589 56.287 -0.030 0.000 0.863 122 K CB 1.464 33.964 32.500 -0.000 0.000 1.326 122 K HN 0.004 nan 8.250 nan 0.000 0.460 123 A N 0.870 123.645 122.820 -0.075 0.000 2.466 123 A HA 0.033 4.353 4.320 -0.001 0.000 0.238 123 A C -0.397 177.190 177.584 0.004 0.000 1.074 123 A CA 0.140 52.157 52.037 -0.034 0.000 0.774 123 A CB 0.014 18.991 19.000 -0.037 0.000 1.015 123 A HN 0.673 nan 8.150 nan 0.000 0.498 124 D N 1.126 121.548 120.400 0.037 0.000 2.347 124 D HA 0.253 4.893 4.640 -0.001 0.000 0.235 124 D C -0.610 175.722 176.300 0.053 0.000 1.149 124 D CA -0.090 53.951 54.000 0.069 0.000 0.850 124 D CB 0.487 41.400 40.800 0.188 0.000 1.061 124 D HN 0.441 nan 8.370 nan 0.000 0.487 140 A N 0.254 123.076 122.820 0.003 0.000 2.238 140 A HA 0.620 4.939 4.320 -0.001 0.000 0.208 140 A C 1.529 179.178 177.584 0.108 0.000 1.177 140 A CA 0.959 52.986 52.037 -0.016 0.000 0.804 140 A CB -0.758 18.094 19.000 -0.247 0.000 0.823 140 A HN 1.275 nan 8.150 nan 0.000 0.482 141 G N -0.264 108.614 108.800 0.130 0.000 2.562 141 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.250 141 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.250 141 G C 0.430 175.485 174.900 0.257 0.000 1.269 141 G CA 0.378 45.575 45.100 0.160 0.000 0.919 141 G HN 1.774 nan 8.290 nan 0.000 0.574 142 S N -0.146 115.653 115.700 0.165 0.000 2.600 142 S HA 0.561 5.031 4.470 -0.001 0.000 0.265 142 S C 0.505 175.123 174.600 0.029 0.000 1.325 142 S CA 0.356 58.617 58.200 0.102 0.000 1.002 142 S CB 0.879 64.109 63.200 0.050 0.000 0.921 142 S HN 0.820 nan 8.310 nan 0.000 0.554 143 R N 1.839 122.273 120.500 -0.111 0.000 2.205 143 R HA 0.332 4.672 4.340 -0.001 0.000 0.342 143 R C 0.539 176.741 176.300 -0.163 0.000 1.058 143 R CA -0.310 55.611 56.100 -0.299 0.000 0.904 143 R CB 0.339 30.435 30.300 -0.340 0.000 1.089 143 R HN 0.649 nan 8.270 nan 0.000 0.471 144 L N 1.426 122.567 121.223 -0.136 0.000 2.131 144 L HA 0.146 4.485 4.340 -0.001 0.000 0.206 144 L C 0.873 177.691 176.870 -0.086 0.000 1.087 144 L CA 0.711 55.503 54.840 -0.081 0.000 0.767 144 L CB -0.007 42.011 42.059 -0.068 0.000 0.917 144 L HN 0.643 nan 8.230 nan 0.000 0.441 145 A N -1.203 121.556 122.820 -0.102 0.000 2.608 145 A HA 0.610 4.929 4.320 -0.001 0.000 0.292 145 A C -1.234 176.302 177.584 -0.079 0.000 1.066 145 A CA -0.504 51.487 52.037 -0.076 0.000 0.676 145 A CB 1.199 20.165 19.000 -0.057 0.000 1.277 145 A HN 0.229 nan 8.150 nan 0.000 0.413 146 C N -1.010 118.254 119.300 -0.060 0.000 3.321 146 C HA 1.046 5.505 4.460 -0.001 0.000 0.329 146 C C 0.037 175.009 174.990 -0.031 0.000 1.394 146 C CA -0.067 58.918 59.018 -0.055 0.000 1.291 146 C CB 1.209 28.894 27.740 -0.091 0.000 1.606 146 C HN 2.475 nan 8.230 nan 0.000 0.463 147 G N 0.019 108.806 108.800 -0.022 0.000 2.720 147 G HA2 0.619 4.578 3.960 -0.001 0.000 0.295 147 G HA3 0.619 4.578 3.960 -0.001 0.000 0.295 147 G C -1.521 173.366 174.900 -0.021 0.000 1.437 147 G CA -0.508 44.583 45.100 -0.014 0.000 0.886 147 G HN 1.264 nan 8.290 nan 0.000 0.509 148 V N 1.692 121.591 119.914 -0.025 0.000 2.555 148 V HA 0.226 4.346 4.120 -0.001 0.000 0.286 148 V C 0.614 176.680 176.094 -0.047 0.000 1.044 148 V CA -0.183 62.093 62.300 -0.041 0.000 1.026 148 V CB 1.111 32.913 31.823 -0.035 0.000 0.981 148 V HN 0.534 nan 8.190 nan 0.000 0.480 149 I N 4.528 125.044 120.570 -0.090 0.000 2.436 149 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 149 I C 0.999 177.051 176.117 -0.110 0.000 1.083 149 I CA 0.632 61.858 61.300 -0.123 0.000 1.372 149 I CB 0.579 38.403 38.000 -0.294 0.000 1.408 149 I HN 0.736 nan 8.210 nan 0.000 0.516 150 G N 6.441 115.204 108.800 -0.061 0.000 2.454 150 G HA2 0.656 4.616 3.960 -0.001 0.000 0.329 150 G HA3 0.656 4.616 3.960 -0.001 0.000 0.329 150 G C -0.399 174.478 174.900 -0.037 0.000 1.177 150 G CA -0.836 44.236 45.100 -0.047 0.000 0.951 150 G HN 0.483 nan 8.290 nan 0.000 0.485 151 I N 1.246 121.797 120.570 -0.032 0.000 2.668 151 I HA 0.269 4.439 4.170 -0.001 0.000 0.285 151 I C 0.966 177.084 176.117 0.002 0.000 1.168 151 I CA 0.352 61.644 61.300 -0.015 0.000 1.424 151 I CB 0.846 38.838 38.000 -0.013 0.000 1.377 151 I HN 0.481 nan 8.210 nan 0.000 0.560 152 A N 6.334 129.164 122.820 0.017 0.000 2.330 152 A HA 0.489 4.809 4.320 -0.001 0.000 0.329 152 A C -0.267 177.337 177.584 0.032 0.000 1.135 152 A CA -0.593 51.459 52.037 0.024 0.000 0.817 152 A CB 1.279 20.297 19.000 0.031 0.000 1.269 152 A HN 0.727 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481